2-tert-butylbenzene-1,4-diol;2,5-ditert-butylbenzene-1,4-diol;2,6-ditert-butyl-4-methylphenol;4-methoxyphenol;2-methylbenzene-1,4-diol

C53H76O9 — CID 158247324

IUPAC2-tert-butylbenzene-1,4-diol;2,5-ditert-butylbenzene-1,4-diol;2,6-ditert-butyl-4-methylphenol;4-methoxyphenol;2-methylbenzene-1,4-diol
SMILESCC(C)(C)c1cc(O)c(C(C)(C)C)cc1O.CC(C)(C)c1cc(O)ccc1O.COc1ccc(O)cc1.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(O)ccc1O
InChIInChI=1S/C15H24O.C14H22O2.C10H14O2.2C7H8O2/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6;1-10(2,3)8-6-7(11)4-5-9(8)12;1-9-7-4-2-6(8)3-5-7;1-5-4-6(8)2-3-7(5)9/h8-9,16H,1-7H3;7-8,15-16H,1-6H3;4-6,11-12H,1-3H3;2-5,8H,1H3;2-4,8-9H,1H3
InChIKeyGGGYNMIKSYUTCB-UHFFFAOYSA-N
MW857.18 g/mol
LogP13.19
Rot. Bonds1

About 2-tert-butylbenzene-1,4-diol;2,5-ditert-butylbenzene-1,4-diol;2,6-ditert-butyl-4-methylphenol;4-methoxyphenol;2-methylbenzene-1,4-diol

2-tert-butylbenzene-1,4-diol;2,5-ditert-butylbenzene-1,4-diol;2,6-ditert-butyl-4-methylphenol;4-methoxyphenol;2-methylbenzene-1,4-diol (PubChem CID 158247324) has the molecular formula C53H76O9 and a molecular weight of 857.18 g/mol. Its IUPAC name is 2-tert-butylbenzene-1,4-diol;2,5-ditert-butylbenzene-1,4-diol;2,6-ditert-butyl-4-methylphenol;4-methoxyphenol;2-methylbenzene-1,4-diol.

Molecular Properties

Compound Name2-tert-butylbenzene-1,4-diol;2,5-ditert-butylbenzene-1,4-diol;2,6-ditert-butyl-4-methylphenol;4-methoxyphenol;2-methylbenzene-1,4-diol
PubChem CID158247324
Molecular FormulaC53H76O9
Molecular Weight857.18 g/mol
Exact Mass856.55
IUPAC Name2-tert-butylbenzene-1,4-diol;2,5-ditert-butylbenzene-1,4-diol;2,6-ditert-butyl-4-methylphenol;4-methoxyphenol;2-methylbenzene-1,4-diol
SMILESCC(C)(C)c1cc(O)c(C(C)(C)C)cc1O.CC(C)(C)c1cc(O)ccc1O.COc1ccc(O)cc1.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(O)ccc1O
InChIInChI=1S/C15H24O.C14H22O2.C10H14O2.2C7H8O2/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6;1-10(2,3)8-6-7(11)4-5-9(8)12;1-9-7-4-2-6(8)3-5-7;1-5-4-6(8)2-3-7(5)9/h8-9,16H,1-7H3;7-8,15-16H,1-6H3;4-6,11-12H,1-3H3;2-5,8H,1H3;2-4,8-9H,1H3
InChIKeyGGGYNMIKSYUTCB-UHFFFAOYSA-N
XLogP13.19
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.18
LogP ≤ 513.19
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylbenzene-1,4-diol;2,5-ditert-butylbenzene-1,4-diol;2,6-ditert-butyl-4-methylphenol;4-methoxyphenol;2-methylbenzene-1,4-diol?
The IUPAC name of 2-tert-butylbenzene-1,4-diol;2,5-ditert-butylbenzene-1,4-diol;2,6-ditert-butyl-4-methylphenol;4-methoxyphenol;2-methylbenzene-1,4-diol (CID 158247324) is 2-tert-butylbenzene-1,4-diol;2,5-ditert-butylbenzene-1,4-diol;2,6-ditert-butyl-4-methylphenol;4-methoxyphenol;2-methylbenzene-1,4-diol.
What is the SMILES notation for 2-tert-butylbenzene-1,4-diol;2,5-ditert-butylbenzene-1,4-diol;2,6-ditert-butyl-4-methylphenol;4-methoxyphenol;2-methylbenzene-1,4-diol?
The canonical SMILES for 2-tert-butylbenzene-1,4-diol;2,5-ditert-butylbenzene-1,4-diol;2,6-ditert-butyl-4-methylphenol;4-methoxyphenol;2-methylbenzene-1,4-diol is CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O.CC(C)(C)c1cc(O)ccc1O.COc1ccc(O)cc1.Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(O)ccc1O.
What is the InChIKey of 2-tert-butylbenzene-1,4-diol;2,5-ditert-butylbenzene-1,4-diol;2,6-ditert-butyl-4-methylphenol;4-methoxyphenol;2-methylbenzene-1,4-diol?
The InChIKey is GGGYNMIKSYUTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O.C14H22O2.C10H14O2.2C7H8O2/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6;1-10(2,3)8-6-7(11)4-5-9(8)12;1-9-7-4-2-6(8)3-5-7;1-5-4-6(8)2-3-7(5)9/h8-9,16H,1-7H3;7-8,15-16H,1-6H3;4-6,11-12H,1-3H3;2-5,8H,1H3;2-4,8-9H,1H3.
What are the key properties of 2-tert-butylbenzene-1,4-diol;2,5-ditert-butylbenzene-1,4-diol;2,6-ditert-butyl-4-methylphenol;4-methoxyphenol;2-methylbenzene-1,4-diol?
2-tert-butylbenzene-1,4-diol;2,5-ditert-butylbenzene-1,4-diol;2,6-ditert-butyl-4-methylphenol;4-methoxyphenol;2-methylbenzene-1,4-diol has a molecular weight of 857.18 g/mol, XLogP of 13.19, 1 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylbenzene-1,4-diol;2,5-ditert-butylbenzene-1,4-diol;2,6-ditert-butyl-4-methylphenol;4-methoxyphenol;2-methylbenzene-1,4-diol is sourced from PubChem (CID 158247324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).